tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate

C18H27NO3 — CID 10935637

IUPACtert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H27NO3/c1-12-13(2)19(17(21)22-18(3,4)5)15(16(12)20)11-14-9-7-6-8-10-14/h6-10,12-13,15-16,20H,11H2,1-5H3/t12-,13-,15+,16-/m1/s1
InChIKeyBSDDNFGHNNGRTM-LUYZLQTOSA-N
MW305.42 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate (PubChem CID 10935637) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate
PubChem CID10935637
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H27NO3/c1-12-13(2)19(17(21)22-18(3,4)5)15(16(12)20)11-14-9-7-6-8-10-14/h6-10,12-13,15-16,20H,11H2,1-5H3/t12-,13-,15+,16-/m1/s1
InChIKeyBSDDNFGHNNGRTM-LUYZLQTOSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Preussin E
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(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate (CID 10935637) is tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate is C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate?
The InChIKey is BSDDNFGHNNGRTM-LUYZLQTOSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12-13(2)19(17(21)22-18(3,4)5)15(16(12)20)11-14-9-7-6-8-10-14/h6-10,12-13,15-16,20H,11H2,1-5H3/t12-,13-,15+,16-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R,5R)-2-benzyl-3-hydroxy-4,5-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10935637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).